(2R)-1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

C20H21N3OS — CID 7895489

IUPAC(2R)-1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCc1ccc(C(=O)[C@@H](C)Sc2nnc(-c3ccccc3)n2C)cc1C
InChIInChI=1S/C20H21N3OS/c1-13-10-11-17(12-14(13)2)18(24)15(3)25-20-22-21-19(23(20)4)16-8-6-5-7-9-16/h5-12,15H,1-4H3/t15-/m1/s1
InChIKeyLNQSNBOTGHOUQX-OAHLLOKOSA-N
MW351.48 g/mol
LogP4.46
Rot. Bonds5

About (2R)-1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

(2R)-1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 7895489) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is (2R)-1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID7895489
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name(2R)-1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCc1ccc(C(=O)[C@@H](C)Sc2nnc(-c3ccccc3)n2C)cc1C
InChIInChI=1S/C20H21N3OS/c1-13-10-11-17(12-14(13)2)18(24)15(3)25-20-22-21-19(23(20)4)16-8-6-5-7-9-16/h5-12,15H,1-4H3/t15-/m1/s1
InChIKeyLNQSNBOTGHOUQX-OAHLLOKOSA-N
XLogP4.46
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 40591269
(2R)-1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8523030
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 9484439
1-(3,4-dimethylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 17442090
1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 27249265
1-(4-chlorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 16560493
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7812858
3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804644
(2S)-1-(3,4-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 2080407
(2R)-1-(4-fluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7815390
(2S)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethylphenyl)propan-1-one
CID 2540984
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 42987811

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 7895489) is (2R)-1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is Cc1ccc(C(=O)[C@@H](C)Sc2nnc(-c3ccccc3)n2C)cc1C.
What is the InChIKey of (2R)-1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is LNQSNBOTGHOUQX-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-13-10-11-17(12-14(13)2)18(24)15(3)25-20-22-21-19(23(20)4)16-8-6-5-7-9-16/h5-12,15H,1-4H3/t15-/m1/s1.
What are the key properties of (2R)-1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
(2R)-1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 351.48 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 7895489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).